8YRH
Complex of SARS-CoV-2 main protease and Rosmarinic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL02U1 |
Synchrotron site | SSRF |
Beamline | BL02U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-10-25 |
Detector | DECTRIS EIGER2 S 9M |
Wavelength(s) | 0.9791 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 67.870, 102.576, 102.782 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.971 - 1.841 |
R-factor | 0.2056 |
Rwork | 0.204 |
R-free | 0.24600 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 1.063 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHENIX |
Refinement software | PHENIX ((1.12_2829: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 72.610 | 1.730 |
High resolution limit [Å] | 1.540 | 1.540 |
Rmerge | 0.123 | 1.417 |
Number of reflections | 119874 | 3334 |
<I/σ(I)> | 11.2 | |
Completeness [%] | 94.8 | |
Redundancy | 8.6 | |
CC(1/2) | 0.998 | 0.401 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 291 | 0.15 M HEPES sodium (pH 7.5), 10% v/v 2-Propanol, and 20% w/v Polyethylene glycol 4,000. |